[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate

C31H37NO7 — CID 6436148

IUPAC[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESC/C=C\C1O[C@]2(C(=O)COC(=O)c3ccncc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C
InChIInChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1
InChIKeyLZHLAFIPUJPCBN-ZTOAAZPKSA-N
MW535.64 g/mol
LogP4.12
Rot. Bonds5

About [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate

[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 6436148) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID6436148
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESC/C=C\C1O[C@]2(C(=O)COC(=O)c3ccncc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C
InChIInChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1
InChIKeyLZHLAFIPUJPCBN-ZTOAAZPKSA-N
XLogP4.12
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate (CID 6436148) is [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate is C/C=C\C1O[C@]2(C(=O)COC(=O)c3ccncc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C.
What is the InChIKey of [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is LZHLAFIPUJPCBN-ZTOAAZPKSA-N. The full InChI is InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1.
What are the key properties of [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate?
[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 6436148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).